2-(3-methoxypropylsulfanyl)acetonitrile

C6H11NOS — CID 63855732

IUPAC2-(3-methoxypropylsulfanyl)acetonitrile
SMILESCOCCCSCC#N
InChIInChI=1S/C6H11NOS/c1-8-4-2-5-9-6-3-7/h2,4-6H2,1H3
InChIKeyMEYIAGBWQHYAJQ-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.28
Rot. Bonds5

About 2-(3-methoxypropylsulfanyl)acetonitrile

2-(3-methoxypropylsulfanyl)acetonitrile (PubChem CID 63855732) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)acetonitrile
PubChem CID63855732
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name2-(3-methoxypropylsulfanyl)acetonitrile
SMILESCOCCCSCC#N
InChIInChI=1S/C6H11NOS/c1-8-4-2-5-9-6-3-7/h2,4-6H2,1H3
InChIKeyMEYIAGBWQHYAJQ-UHFFFAOYSA-N
XLogP1.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)acetonitrile?
The IUPAC name of 2-(3-methoxypropylsulfanyl)acetonitrile (CID 63855732) is 2-(3-methoxypropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)acetonitrile is COCCCSCC#N.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)acetonitrile?
The InChIKey is MEYIAGBWQHYAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-8-4-2-5-9-6-3-7/h2,4-6H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)acetonitrile?
2-(3-methoxypropylsulfanyl)acetonitrile has a molecular weight of 145.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)acetonitrile is sourced from PubChem (CID 63855732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).